Identification

PhytoHub ID
PHUB000824
Name
Phenethyl isothiocyanate
Systematic Name
Not Available
Synonyms
  • PEITC
  • Phenylethyl isothiocyanate
CAS Number
2257-09-2
Average Mass
163.24
Monoisotopic Mass
163.045570468
Chemical Formula
C9H9NS
IUPAC Name
(2-isothiocyanatoethyl)benzene
InChI Key
IZJDOKYDEWTZSO-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
SMILES
S=C=NCCC1=CC=CC=C1
Structure

Calculated Properties

Solubility (ALOGPS)
2.77e-02 g/l
LogS (ALOGPS)
-3.77
LogP (ALOGPS)
3.41
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
3
Polar Surface Area
12.36
Refractivity
50.6967
Polarizability
18.10142290717055
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
1.3558899414749934
pKa (strongest acidic)
Not Available
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Precursor

Family
N-containing compounds
Class
Isothiocyanates
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Benzene and substituted derivatives
Super-class
Benzenoids
Sub-class
Not Available
Direct Parent Name
Benzene and substituted derivatives
Alternative Parent Names
["Hydrocarbon derivatives", "Isothiocyanates", "Organonitrogen compounds", "Organopnictogen compounds", "Propargyl-type 1,3-dipolar organic compounds"]
External Descriptor Annotations
["isothiocyanate"]
Substituent Names
["Aromatic homomonocyclic compound", "Hydrocarbon derivative", "Isothiocyanate", "Monocyclic benzene moiety", "Organic 1,3-dipolar compound", "Organic nitrogen compound", "Organonitrogen compound", "Organopnictogen compound", "Organosulfur compound", "Propargyl-type 1,3-dipolar organic compound"]

Spectra from Online Resources

Record IDSourceDescriptionView
JP000925MassBankEI-B Spectrum - -, [M]+*View Spectra
JP004523MassBankEI-B Spectrum - -, [M]+*View Spectra

Food Sources

NameGroup
HorseradishHerbs and Spices PublicationsShow
TurnipVegetables, Root vegetables PublicationsShow
WatercressVegetables, Leaf vegetables PublicationsShow

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No data on inter-individual variations available

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